Materials Data on ScBIr3 by Materials Project
ScIr3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ir atoms to form ScIr12 cuboctahedra that share corners with twelve equivalent ScIr12 cuboctahedra, faces with six equivalent ScIr12 cuboctahedra, and faces with eight equivalent BIr6 octahedra. All Sc–Ir bond lengths are 2.93 Å. Ir is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing IrSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ir–B bond lengths are 2.08 Å. B is bonded to six equivalent Ir atoms to form BIr6 octahedra that share corners with six equivalent BIr6 octahedra and faces with eight equivalent ScIr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1186097
- Report Number(s):
- mp-10113
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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